N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide

C22H28FN3OS — CID 46956837

IUPACN-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)Nc2ccc(F)cc2)CC1C1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H28FN3OS/c1-25-14-17(22(27)24-19-6-4-18(23)5-7-19)13-21(25)16-8-10-26(11-9-16)15-20-3-2-12-28-20/h2-7,12,16-17,21H,8-11,13-15H2,1H3,(H,24,27)
InChIKeyKUURAXLUFALKFQ-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.06
Rot. Bonds5

About N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide

N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 46956837) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
PubChem CID46956837
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC NameN-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)Nc2ccc(F)cc2)CC1C1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H28FN3OS/c1-25-14-17(22(27)24-19-6-4-18(23)5-7-19)13-21(25)16-8-10-26(11-9-16)15-20-3-2-12-28-20/h2-7,12,16-17,21H,8-11,13-15H2,1H3,(H,24,27)
InChIKeyKUURAXLUFALKFQ-UHFFFAOYSA-N
XLogP4.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 93240238
N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956838
(3R,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92565447
(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92565446
(3R,5R)-N-(4-fluorophenyl)-5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607866
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92581391
(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(3-methyl-4-pyridinyl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92563409
(3R,5R)-5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 92589623
(3R,5R)-N-(4-fluorophenyl)-5-[1-(2-methoxyacetyl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607838
(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 124817134
N-(4-fluorophenyl)-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 46956842
N-(4-methoxyphenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956896

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide (CID 46956837) is N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide is CN1CC(C(=O)Nc2ccc(F)cc2)CC1C1CCN(Cc2cccs2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is KUURAXLUFALKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3OS/c1-25-14-17(22(27)24-19-6-4-18(23)5-7-19)13-21(25)16-8-10-26(11-9-16)15-20-3-2-12-28-20/h2-7,12,16-17,21H,8-11,13-15H2,1H3,(H,24,27).
What are the key properties of N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide?
N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46956837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).